Preferential Site of Gd in Gd-Doped Fe3O4 Nanopowder

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Abstract:

Both structural refinement using X-ray powder diffraction data and energy calculation using quantum mechanics were used to determine the site preference and the amount of Gd in the host lattice of Gd doped Fe3O4 [GdxFe3−xO4 (x = 0.1)] nanopowder prepared by the sonochemical method. Among possible cation-disorder models, the model proposed by structural refinement, in which Gd ions might preferentially occupy the octahedral sites in Gd doped Fe3O4 having the inverse spinel structure, was confirmed by geometry energy calculation using a first-principle based on the density-functional theory. The final converged weighted R-factor, Rwp, and the goodness-of-fit indicator, S (= Rwp/Re) were 6.73% and 1.22, respectively. The occupancy of Gd ions occupying octahedral sites was 0.04(2).

Keywords: GD-DOPED FE3O4; MAGNETIC NANOPARTICLES; QUANTUM MECHANICS; SITE PREFERENCE; STRUCTURAL REFINEMENT

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2011.3184

Publication date: January 1, 2011

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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